PC-Compounds ::= {
{
id {
id cid 71312948
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 8,
value 13
},
{
aid 9,
value 13
},
{
aid 10,
value 13
},
{
aid 11,
value 13
},
{
aid 12,
value 13
},
{
aid 13,
value 13
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
15
},
aid2 {
11,
12,
8,
24,
10,
25,
12,
26,
13,
27,
14,
9,
14,
23,
9,
10,
16,
12,
17,
11,
18,
13,
19,
20,
21,
22,
15,
28,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 10,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 12,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 8,
bottom 11,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 4,
bottom 9,
below 20,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 2783, 10, -3 },
{ 39399, 10, -4 },
{ 4825, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5381, 10, -3 },
{ 6001, 10, -3 },
{ 6621, 10, -3 }
},
y {
{ 1095, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ 1595, 10, -3 },
{ 2595, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -1215, 10, -3 },
{ -95, 10, -3 },
{ -1025, 10, -3 },
{ 285, 10, -3 },
{ 285, 10, -3 },
{ 1595, 10, -3 },
{ 1905, 10, -3 },
{ -19419, 10, -4 },
{ -2025, 10, -3 },
{ -215, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ -2905, 10, -3 },
{ -3525, 10, -3 },
{ -2905, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
8,
9,
10,
11,
12
},
aid2 {
2,
7,
3,
13,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 235, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07238000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000074000071600970001F070070000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxy(113C)methyl)(
2,3,4,5,6-13C5)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxy(113C)methyl)-
3-(2,3,4,5,6-13C5)oxanyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S,4R,5S,6R)-2,4,5-
trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxy(113C)methyl)(
2,3,4,5,6-13C5)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S,4R,5S,6R)-2,4,5-tris(oxidanyl)-6-(oxidanyl(113C)met
hyl)(2,3,4,5,6-13C5)oxan-3-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxy(113C)methyl)(
2,3,4,5,6-13C5)oxan-3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h
4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1/i2+1,4+1,5+1,6+1,7+1,8+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OVRNDRQMDRJTHS-JEQGNABLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "227.11006621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H15NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "227.16"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1C(C(C(OC1O)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N[13C@H]1[13C@H]([13C@@H]([13C@H](O[13CH]1O)[13CH2]O
)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 119, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "227.11006621"
}
},
count {
heavy-atom 15,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 6,
covalent-unit 1,
tautomers -1
}
}
}